CID 229494

3,3'-(p-tosylimino)dipropionitrile

Structural Information

Molecular Formula
C13H15N3O2S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N(CCC#N)CCC#N
InChI
InChI=1S/C13H15N3O2S/c1-12-4-6-13(7-5-12)19(17,18)16(10-2-8-14)11-3-9-15/h4-7H,2-3,10-11H2,1H3
InChIKey
QQEHNFXDLPBZSJ-UHFFFAOYSA-N
Compound name
N,N-bis(2-cyanoethyl)-4-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6
Patents

277.0885 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.09578 180.2
[M+Na]+ 300.07772 189.0
[M-H]- 276.08122 184.9
[M+NH4]+ 295.12232 191.3
[M+K]+ 316.05166 186.6
[M+H-H2O]+ 260.08576 164.4
[M+HCOO]- 322.08670 189.1
[M+CH3COO]- 336.10235 227.3
[M+Na-2H]- 298.06317 179.7
[M]+ 277.08795 175.1
[M]- 277.08905 175.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe